(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

C12F10O3S — CID 15064543

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12F10O3S/c13-1-3(15)7(19)11(8(20)4(1)16)25-26(23,24)12-9(21)5(17)2(14)6(18)10(12)22
InChIKeyMMYZCGYSOLTTCU-UHFFFAOYSA-N
MW414.18 g/mol
LogP3.85
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 15064543) has the molecular formula C12F10O3S and a molecular weight of 414.18 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID15064543
Molecular FormulaC12F10O3S
Molecular Weight414.18 g/mol
Exact Mass413.94
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12F10O3S/c13-1-3(15)7(19)11(8(20)4(1)16)25-26(23,24)12-9(21)5(17)2(14)6(18)10(12)22
InChIKeyMMYZCGYSOLTTCU-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 15064543) is (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is MMYZCGYSOLTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10O3S/c13-1-3(15)7(19)11(8(20)4(1)16)25-26(23,24)12-9(21)5(17)2(14)6(18)10(12)22.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 414.18 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 15064543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).